Calculation of B K-V x-ray emission spectra of boron nitrides

Abstract

The DV-Xα molecular orbital (MO) calculation method was applied to the B K–V x-ray emission spectra of hexagonal (h-), cubic (c-) and wurtzite (w-) type boron nitrides (BN). The calculated B 2p density of states (DOS) was in good agreement with the B K–V x-ray emission. The main peaks and low-energy satellite peaks in the B K–V x-ray emission spectra are due to the B 2p and the B 2p hybridized with N 2s, respectively. The high-energy satellite peak in the B K–V x-ray emission spectra clearly corresponds to the π* sub-band of the B 2p DOS in h-BN. However, the high-energy satellite peak observed in w-BN is not in agreement with the B 2p DOS. It is considered that the high-energy satellite peaks are due to less than four-coordinated B atoms such as have dangling bonds and defects in w-BN. In the B K–V x-ray emission spectra of h-BN, the synthesizing π and σ sub-bands of B 2p DOS could explain the polarized emission spectra very well. Copyright © 1999 John Wiley & Sons, Ltd.